Dataset

30m[18]

Chemical Information

InChI	InChI=1S/C11H17NO2S/c1-9(2)8-12-15(13,14)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
SMILES	CC1=CC=C(S(=O)(=O)NCC(C)C)C=C1
InChI Key	AAJQLLWEQXLVJJ-UHFFFAOYSA-N
Exact Mass	227.330 g/mol

Data and Resources

• 30m[18]HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s988.d4613
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4613
Version
Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1601 K magnetic field strength : 9.398161044985478 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 12 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
MCULE-7862011718	Mcule
101310	PubChem
DTXSID90178368	EPA CompTox Dashboard
J306.008J	Nikkaji
ZINC000001599078	ZINC
30304644	eMolecules
SCHEMBL7862567	SureChEMBL
23705-38-6	ACToR
15888883	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.